ContaminantDB: 1,3-Isobenzofurandione, 5,5'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:50:19 UTC

Update Date

2016-11-09 01:14:31 UTC

Accession Number

CHEM012139

Identification

Common Name

1,3-Isobenzofurandione, 5,5'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₃₁H₂₀O₈

Average Molecular Mass

520.493 g/mol

Monoisotopic Mass

520.116 g/mol

CAS Registry Number

38103-06-9

IUPAC Name

5-[4-(2-{4-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-1,3-dihydro-2-benzofuran-1,3-dione

Traditional Name

5-[4-(2-{4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-2-benzofuran-1,3-dione

SMILES

CC(C)(C1=CC=C(OC2=CC3=C(C=C2)C(=O)OC3=O)C=C1)C1=CC=C(OC2=CC3=C(C=C2)C(=O)OC3=O)C=C1

InChI Identifier

InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3

InChI Key

MQAHXEQUBNDFGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Tetracarboxylic acid or derivatives
Diaryl ether
Phthalic_anhydride
Phthalic anhydride
Benzofuranone
Isobenzofuranone
Phenylpropane
Isocoumaran
Phenol ether
Phenoxy compound
Carboxylic acid anhydride
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.6e-05 g/L	ALOGPS
logP	5.86	ALOGPS
logP	6.55	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.41 m³·mol⁻¹	ChemAxon
Polarizability	51.76 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-54859b29de30f38a835e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0010090000-9c434a7136e398b024b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ur-3496260000-a1bf78d135acf24a1b25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-6a21585665087d8c52ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-6827851d38d0a92b8cec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-2694560000-f0a7764ab1621436ec98	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

94483

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1,3-Isobenzofurandione, 5,5'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis- (CHEM012139)

Structure for CHEM012139: 1,3-Isobenzofurandione, 5,5'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis-